Download MendeleyCrystal structure of TgCDPK1 bound to NVPACU106
El Bakkouri, M., Walker, J.R., Loppnau, P., Graslund, S., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Hui, R., Lovato, D.V., Structural Genomics Consortium (SGC)To be published.
5JN2
Crystal structure of TgCDPK1 bound to NVPACU106
- PDB DOI: https://doi.org/10.2210/pdb5JN2/pdb
- Classification: HYDROLASE
- Organism(s): Toxoplasma gondii
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2016-04-29 Released: 2016-05-25
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.20 Å
- R-Value Free: 0.269
- R-Value Work: 0.233
- R-Value Observed: 0.235
Starting Model: experimental
View more details
This is version 1.2 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Calmodulin-domain protein kinase 1 | 525 | Toxoplasma gondii | Mutation(s): 0 Gene Names: CDPK1 |  | |
UniProt | |||||
Find proteins for Q9BJF5 (Toxoplasma gondii) Explore Q9BJF5 Go to UniProtKB: Q9BJF5 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | Q9BJF5 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 6LO Query on 6LO | B [auth A] | N-[(3-{4-amino-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}cyclobutyl)methyl]acetamide C26 H27 N5 O2 BUCAFRXFNHCHRU-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | D [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
| CA Query on CA | C [auth A] | CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.20 Å
- R-Value Free: 0.269
- R-Value Work: 0.233
- R-Value Observed: 0.235
- Space Group: P 1 21 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 48.142 | α = 90 |
| b = 72.473 | β = 98.63 |
| c = 65.101 | γ = 90 |
| Software Name | Purpose |
|---|---|
| DENZO | data reduction |
| SCALEPACK | data scaling |
| PDB_EXTRACT | data extraction |
| BUSTER | refinement |
| HKL-3000 | data reduction |
| REFMAC | phasing |
Entry History
Deposition Data
- Released Date: 2016-05-25 Deposition Author(s): El Bakkouri, M., Walker, J.R., Loppnau, P., Graslund, S., Bountra, C., Arrowsmith, C.H., Edwards, A.M., Hui, R., Lovato, D.V., Structural Genomics Consortium (SGC)
Revision History (Full details and data files)
- Version 1.0: 2016-05-25
Type: Initial release - Version 1.1: 2017-11-22
Changes: Derived calculations, Refinement description - Version 1.2: 2023-09-27
Changes: Data collection, Database references, Refinement description
